7-(cyclobutylmethyl)-2-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 689080
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)Cn2c(=O)nccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)Cn1cccnc1=O
• InChI: InChI=1S/C19H26N4O3/c24-16(13-22-10-3-8-20-18(22)26)23-11-7-19(14-23)6-2-9-21(17(19)25)12-15-4-1-5-15/h3,8,10,15H,1-2,4-7,9,11-14H2
• InChIKey: YADMJOYEDXPWQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[2-(2-oxopyrimidin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(2-oxo-1(2H)-pyrimidinyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.227009
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12728396
• LogD (pH = 7.4): -0.12728259
• Log P: -0.12728257
• 摩尔折射率: 96.8316 cm^3
• 极化性: 36.96732 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.2
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4